[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium

C9H11N2O3+ — CID 6347246

IUPAC[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
SMILESCOC(=O)c1cccc(C(N)=[NH+]O)c1
InChIInChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)/p+1
InChIKeyBELBATQPRYKIIA-UHFFFAOYSA-O
MW195.20 g/mol
LogP-1.35
Rot. Bonds2

About [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium

[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium (PubChem CID 6347246) has the molecular formula C9H11N2O3+ and a molecular weight of 195.20 g/mol. Its IUPAC name is [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium.

Molecular Properties

Compound Name[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
PubChem CID6347246
Molecular FormulaC9H11N2O3+
Molecular Weight195.20 g/mol
Exact Mass195.08
IUPAC Name[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
SMILESCOC(=O)c1cccc(C(N)=[NH+]O)c1
InChIInChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)/p+1
InChIKeyBELBATQPRYKIIA-UHFFFAOYSA-O
XLogP-1.35
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-acetylbenzoate
CID 15094405
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
methyl 3-methoxycarbothioylbenzoate
CID 141161922
methyl 3-carbamoyloxybenzoate
CID 795113
methyl 3-(carbamoylamino)benzoate
CID 2822841
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575

Frequently Asked Questions

What is the IUPAC name of [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium?
The IUPAC name of [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium (CID 6347246) is [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium.
What is the SMILES notation for [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium?
The canonical SMILES for [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium is COC(=O)c1cccc(C(N)=[NH+]O)c1.
What is the InChIKey of [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium?
The InChIKey is BELBATQPRYKIIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)/p+1.
What are the key properties of [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium?
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium has a molecular weight of 195.20 g/mol, XLogP of -1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium is sourced from PubChem (CID 6347246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).